CID 11083919

1161437-13-3

Structural Information

Molecular Formula

C₆H₁₃NO₂

SMILES

C1C[C@@H]([C@H]([C@H](C1)O)O)N

InChI

InChI=1S/C6H13NO2/c7-4-2-1-3-5(8)6(4)9/h4-6,8-9H,1-3,7H2/t4-,5-,6+/m0/s1

InChIKey

IAOKKNKPIZZHDX-HCWXCVPCSA-N

Compound name

(1S,2R,3S)-3-aminocyclohexane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 131.09464 Da
Monoisotopic Mass: -1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	132.101916	127.2
[M+Na]+	154.083858	132.9
[M-H]-	130.087364	127.5
[M+NH4]+	149.128463	147.5
[M+K]+	170.057798	131.2
[M+H-H2O]+	114.091900	122.5
[M+HCOO]-	176.092841	146.1
[M+CH3COO]-	190.108491	168.8
[M+Na-2H]-	152.069306	130.8
[M]+	131.09409142	119.8
[M]-	131.09518858	119.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe